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Electronic Structure of Equilibrium-State TiNx Films |
ZHANG Zhi-peng;SHEN Yao-wen;XU Wei;HUANG Mei-chun |
Department of Physics, Xiamen University, Xiamen 361005 |
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Cite this article: |
ZHANG Zhi-peng, SHEN Yao-wen, XU Wei et al 1997 Chin. Phys. Lett. 14 542-545 |
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Abstract By using LMTO-ASA method and supercell approach, the self-consistent band structures for α-Ti, ε-Ti2N, and δ-TiN have been calculated. Moreover, α-Ti, ε-Ti2N, and δ-TiN were taken as three samples corresponding to TiNx films for x = 0, 0.5, 1.0. Then, according to the phase diagram of Ti-N and statistical supercell method, we have, for the first time to our knowledge, calculated the electronic structures of equilibrium-state TiNx films for all compositions of x < 1.0.
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Keywords:
71.25.Pi
71.20.-b
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Published: 01 July 1997
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PACS: |
71.25.Pi
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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